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PEAKDALE-ZINC01738591

MMsINC code: MMs02614460

Type: Ionized
Formula: C₂₂H₂₆N₅O+

SMILES:

O1CC[NH+](CC1)CCCNc1nc(nc(c1)-c1ccncc1)-c1ccccc1

InChI:

InChI=1/C22H25N5O/c1-2-5-19(6-3-1)22-25-20(18-7-10-23-11-8-18)17-21(26-22)24-9-4-12-27-13-15-28-16-14-27/h1-3,5-8,10-11,17H,4,9,12-16H2,(H,24,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5064 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 376.484 g/mol	logS: -4.58491	SlogP: 1.9227	Reactive groups: 0

Topological Properties
Globularity: 0.0254464	Sterimol/B1: 2.60613	Sterimol/B2: 2.81695	Sterimol/B3: 3.63618
Sterimol/B4: 11.7986	Sterimol/L: 18.7526

Surface and Volume Properties
Accessible surface: 701.591	Positive charged surface: 523.158	Negative charged surface: 168.419	Volume: 383.5
Hydrophobic surface: 590.794	Hydrophilic surface: 110.797

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02614459
PEAKDALE-ZINC01738591